I am searching for experimental spin-orbit coupling constants, particularly for main group elements and Cr(0) to calculate correlation consistent Composite Approach (ccCA) energetics. This method requires the application of experimental spin-orbit coupling constants (Table 1, [1]). I have found and read several other papers that use experimental spin orbit coupling constants, but none have a corresponding reference. I have also searched other places like NIST, etc. but have not found anything. Where can I find these experimental values for spin-orbit coupling constants?


  1. Peterson, C.; Penchoff, D.; Wilson, A. Prediction of Thermochemical Properties Across the Periodic Table. Annual Reports in Computational Chemistry 2016, 3–45 DOI: 10.1016/bs.arcc.2016.04.001.
  • $\begingroup$ This thread might be helpful. researchgate.net/post/… $\endgroup$ Jul 26 '19 at 5:13
  • $\begingroup$ Also, check this out: pubs.acs.org/doi/10.1021/acs.jpca.8b09218 $\endgroup$
    – Pier
    Jul 26 '19 at 14:19
  • $\begingroup$ I believe you want this website: srdata.nist.gov/xps/… This is the NIST database for XPS experiments and you can search by element and find the doublet separation. When the data is available, you can choose between splitting in different orbitals. Each value contains the reference as well. $\endgroup$
    – jheindel
    Aug 1 '19 at 6:06
  • $\begingroup$ In addition to the comments above, I'd recommend the following reference: This looks like a good reference:"Spin-​orbit coupling in the first and second transition series" BY T. M. DUNN. 10.1039/TF9615701441 $\endgroup$
    – Cody Aldaz
    Apr 6 '20 at 19:06

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